(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one

C13H14N6O — CID 139214064

IUPAC(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one
SMILESCN(C)CN1C(=O)/C(=N\n2cnnc2)c2ccccc21
InChIInChI=1S/C13H14N6O/c1-17(2)9-19-11-6-4-3-5-10(11)12(13(19)20)16-18-7-14-15-8-18/h3-8H,9H2,1-2H3/b16-12-
InChIKeyWFMDAEAISIYDNE-VBKFSLOCSA-N
MW270.30 g/mol
LogP0.40
Rot. Bonds3

About (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one

(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one (PubChem CID 139214064) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one.

Molecular Properties

Compound Name(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one
PubChem CID139214064
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one
SMILESCN(C)CN1C(=O)/C(=N\n2cnnc2)c2ccccc21
InChIInChI=1S/C13H14N6O/c1-17(2)9-19-11-6-4-3-5-10(11)12(13(19)20)16-18-7-14-15-8-18/h3-8H,9H2,1-2H3/b16-12-
InChIKeyWFMDAEAISIYDNE-VBKFSLOCSA-N
XLogP0.40
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,4-triazol-4-yl)fluoren-9-imine
CID 2312923
5-amino-1-[(dimethylamino)methyl]indole-2,3-dione
CID 125478045
1-ethyl-3-phenyliminoindol-2-one
CID 23936952
3-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)amino]-2-methylquinazolin-4-one
CID 6508433
3-[[1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23819444
(3E)-1-propyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9460349
3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]-1-(2-methylpropyl)indol-2-one
CID 23880168
1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 17370029
3-(4-bromophenyl)imino-1-(2-methylpropyl)indol-2-one
CID 23987437
1-[(2-fluorophenyl)methyl]-3-methyliminoindol-2-one
CID 142023691
6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one
CID 25033923
1-ethyl-3-[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)imino]indol-2-one
CID 23990071

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one?
The IUPAC name of (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one (CID 139214064) is (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one.
What is the SMILES notation for (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one?
The canonical SMILES for (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one is CN(C)CN1C(=O)/C(=N\n2cnnc2)c2ccccc21.
What is the InChIKey of (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one?
The InChIKey is WFMDAEAISIYDNE-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H14N6O/c1-17(2)9-19-11-6-4-3-5-10(11)12(13(19)20)16-18-7-14-15-8-18/h3-8H,9H2,1-2H3/b16-12-.
What are the key properties of (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one?
(3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one has a molecular weight of 270.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(dimethylamino)methyl]-3-(1,2,4-triazol-4-ylimino)indol-2-one is sourced from PubChem (CID 139214064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).